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Theoretical studies of the clathrate structures of (H2O)20, H+ (H2O)20 and H+ (H2O)21

✍ Scribed by Arshad Khan

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 825 KB
Volume: 217
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)e1413-b

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✦ Synopsis

Structuresof (HrO), (W20), H+(HaO)zo (HW20) and H+(HrO)rr (HW21) clusters were determined by applyingtheZemer's intermediate neglect of differential overlap self-consistent field unrestricted Hat-tree-Fock (ZINDO SCF UHF) method after appropriate parametrization and yield a dodecahedral arrangement (distorted) of twenty oxygen atoms in each case. In HW2 1 cluster a water molecule is enclosed within the cavity of a HW20 cage structure with a stabilization energy (SE) of around 302 kcal/mol (relative to separated constituent molecules) and the most stable W20 and HW20 clusters have SE values of around 182 and 293 kcal/mol. Our results compare quite well with reported experimental observations on these clusters.

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